methyl 6a-methyl-5-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

C15H15N3O4 — CID 3848244

IUPACmethyl 6a-methyl-5-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=NNC2(C)C(=O)N(c3ccc(C)cc3)C(=O)C12
InChIInChI=1S/C15H15N3O4/c1-8-4-6-9(7-5-8)18-12(19)10-11(13(20)22-3)16-17-15(10,2)14(18)21/h4-7,10,17H,1-3H3
InChIKeyBRQFQQZGMSCVNR-UHFFFAOYSA-N
MW301.30 g/mol
LogP0.38
Rot. Bonds2

About methyl 6a-methyl-5-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

methyl 6a-methyl-5-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 3848244) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is methyl 6a-methyl-5-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 6a-methyl-5-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID3848244
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Namemethyl 6a-methyl-5-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=NNC2(C)C(=O)N(c3ccc(C)cc3)C(=O)C12
InChIInChI=1S/C15H15N3O4/c1-8-4-6-9(7-5-8)18-12(19)10-11(13(20)22-3)16-17-15(10,2)14(18)21/h4-7,10,17H,1-3H3
InChIKeyBRQFQQZGMSCVNR-UHFFFAOYSA-N
XLogP0.38
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6a-methyl-5-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of methyl 6a-methyl-5-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (CID 3848244) is methyl 6a-methyl-5-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 6a-methyl-5-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for methyl 6a-methyl-5-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is COC(=O)C1=NNC2(C)C(=O)N(c3ccc(C)cc3)C(=O)C12.
What is the InChIKey of methyl 6a-methyl-5-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is BRQFQQZGMSCVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-8-4-6-9(7-5-8)18-12(19)10-11(13(20)22-3)16-17-15(10,2)14(18)21/h4-7,10,17H,1-3H3.
What are the key properties of methyl 6a-methyl-5-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
methyl 6a-methyl-5-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 301.30 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6a-methyl-5-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 3848244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).